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M. Cardona et. al Solid State Commun. 66, 1225 (1988). (Formula presented) consists of alternating (Formula presented) and (Formula presented) layers. Like SBT it is orthorhombic, slightly distorted from (Formula presented) tetragonal, with two primitive cells per orthorhombic unit cell and two formula units per primitive cell. The (Formula presented) planes have the same square-lattice geometry as the (Formula presented) planes in SBT. But unlike the tantalums in SBT, the coppers in BSCCO (a.k.a. Bi2212) are pyramidal (Formula presented) not octahedral, because the interplane bridging oxygen is missing.
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The characters of Γ are conveniently obtained from the vector (Formula presented) representation and the site-permutation characters (Formula presented) as described by R. Zallen, R. M. Martin, and V. Natoli, Phys. Rev. B 49, 7032 (1994). For orthorhombic SBT, (Formula presented) and (Formula presented) The last corresponds to the four perovskite-midplane atoms, which lie on the mirror plane.
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The software used to generate the powder pattern from the atomic positions and the space group is called Xtalpow and was developed at Virginia Tech by G. V. Gibbs and his colleagues. A description is given in R. J. Downs, K. L. Bartelmehs, G. V. Gibbs, and M. B. Boisen, Am. Mineral. 78, 1104 (1993). The atomic positions were taken from Ref. 6.
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